CID 165488

6441-94-7

Structural Information

Molecular Formula
C23H18N4O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C23H18N4O11S3/c1-13-2-8-17(9-3-13)39(31,32)26-19-12-18(40(33,34)35)10-14-11-20(41(36,37)38)22(23(28)21(14)19)25-24-15-4-6-16(7-5-15)27(29)30/h2-12,26,28H,1H3,(H,33,34,35)(H,36,37,38)
InChIKey
TXXKONXNGGPOSG-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.0134 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.02068 228.5
[M+Na]+ 645.00262 228.1
[M-H]- 621.00612 233.3
[M+NH4]+ 640.04722 226.3
[M+K]+ 660.97656 218.7
[M+H-H2O]+ 605.01066 222.0
[M+HCOO]- 667.01160 233.5
[M+CH3COO]- 681.02725 251.3
[M+Na-2H]- 642.98807 246.3
[M]+ 622.01285 228.9
[M]- 622.01395 228.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.